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Nerol, heptafluorobutyrate

View entire compound with spectra: 1 NMR, and 1 FTIR

Nerol, heptafluorobutyrate
SpectraBase Compound ID GCrcXepQnRh
InChI InChI=1S/C14H17F7O2/c1-9(2)5-4-6-10(3)7-8-23-11(22)12(15,16)13(17,18)14(19,20)21/h5,7H,4,6,8H2,1-3H3/b10-7-
InChIKey NMYHVVFTLHEZBN-YFHOEESVSA-N
Mol Weight 350.28 g/mol
Molecular Formula C14H17F7O2
Exact Mass 350.111677 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 6YppHpcpZN4
Name Nerol, heptafluorobutyrate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 350.111676926 u
Formula C14H17F7O2
InChI InChI=1S/C14H17F7O2/c1-9(2)5-4-6-10(3)7-8-23-11(22)12(15,16)13(17,18)14(19,20)21/h5,7H,4,6,8H2,1-3H3/b10-7-
InChIKey NMYHVVFTLHEZBN-YFHOEESVSA-N
Molecular Weight 350.277 g/mol
SMILES C(=CCC\C(=C/COC(=O)C(C(C(F)(F)F)(F)F)(F)F)C)(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.927984